ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate

C15H21N3O2 — CID 81100269

IUPACethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C15H21N3O2/c1-2-20-15(19)14-16-13(17-18-14)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,2-7H2,1H3,(H,16,17,18)
InChIKeyQWYOIYBPENPOQA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.52
Rot. Bonds3

About ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 81100269) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID81100269
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nameethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C15H21N3O2/c1-2-20-15(19)14-16-13(17-18-14)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,2-7H2,1H3,(H,16,17,18)
InChIKeyQWYOIYBPENPOQA-UHFFFAOYSA-N
XLogP2.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate (CID 81100269) is ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2C3CC4CC(C3)CC2C4)n1.
What is the InChIKey of ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is QWYOIYBPENPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-20-15(19)14-16-13(17-18-14)12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,2-7H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-adamantyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 81100269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).